CID 135923494

Cgp 27557

Structural Information

Molecular Formula
C46H62N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C=NN5CCN6CCCCC6C5)/C
InChI
InChI=1S/C46H62N4O12/c1-23-13-12-14-24(2)45(58)48-36-31(21-47-50-19-18-49-17-11-10-15-30(49)22-50)40(55)33-34(41(36)56)39(54)28(6)43-35(33)44(57)46(8,62-43)60-20-16-32(59-9)25(3)42(61-29(7)51)27(5)38(53)26(4)37(23)52/h12-14,16,20-21,23,25-27,30,32,37-38,42,52-56H,10-11,15,17-19,22H2,1-9H3,(H,48,58)/b13-12+,20-16+,24-14-,47-21?/t23-,25+,26+,27+,30?,32-,37-,38+,42+,46-/m0/s1
InChIKey
BHYRGODCLWGHQG-QVHRLLMXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yliminomethyl)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

862.4364 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.44368 287.7
[M+Na]+ 885.42562 293.5
[M+NH4]+ 880.47022 290.5
[M+K]+ 901.39956 298.4
[M-H]- 861.42912 288.0
[M+Na-2H]- 883.41107 293.5
[M]+ 862.43585 289.5
[M]- 862.43695 289.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe